1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one

C17H26N2O3 — CID 56802145

IUPAC1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O3/c1-22-13-5-8-17(21)19-11-9-18(10-12-19)14-16(20)15-6-3-2-4-7-15/h2-4,6-7,16,20H,5,8-14H2,1H3
InChIKeyIRUZXIWBVLKDMY-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.29
Rot. Bonds7

About 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one

1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one (PubChem CID 56802145) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
PubChem CID56802145
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O3/c1-22-13-5-8-17(21)19-11-9-18(10-12-19)14-16(20)15-6-3-2-4-7-15/h2-4,6-7,16,20H,5,8-14H2,1H3
InChIKeyIRUZXIWBVLKDMY-UHFFFAOYSA-N
XLogP1.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119879983
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-propoxyethanone
CID 95345396
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
3-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982698
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51632258
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95344111

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one (CID 56802145) is 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one?
The InChIKey is IRUZXIWBVLKDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-22-13-5-8-17(21)19-11-9-18(10-12-19)14-16(20)15-6-3-2-4-7-15/h2-4,6-7,16,20H,5,8-14H2,1H3.
What are the key properties of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one?
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one has a molecular weight of 306.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 56802145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).